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ASINEX-ZINC04736564

 MMsINC code: MMs00368256
Type: Neutral
Formula: C18H22N6O2S2
SMILES:   S1CCN=C1NC(=O)CSc1nnc(n1CC)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C18H22N6O2S2/c1-3-24-14(10-20-16(26)13-6-4-5-12(2)9-13)22-23-18(24)28-11-15(25)21-17-19-7-8-27-17/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,20,26)(H,19,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.546 g/mol  logS: -5.89884  SlogP: 2.38032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032524  Sterimol/B1: 1.969  Sterimol/B2: 2.45718  Sterimol/B3: 5.1003
  Sterimol/B4: 8.58166  Sterimol/L: 22.8646 
 
 Surface and Volume Properties
  Accessible surface: 712.332  Positive charged surface: 445.453  Negative charged surface: 266.879  Volume: 378.5
  Hydrophobic surface: 463.878  Hydrophilic surface: 248.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.